K413-0459 Screening compound: ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

K413-0459 Screening compound: ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
K413-0459 Screening compound: ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K413-0459
ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K413-0459

Molecular Formula

C27H25ClN2O3S2 (C27 H25 ClN2 O3 S2)

Compound Name

ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-[2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2cn(Cc(cccc3)c3Cl)c3c2cccc3)=O)sc2c1CCC2)=O

InChI

InChI=1S/C27H25ClN2O3S2/c1-2-33-27(32)25-19-10-7-13-22(19)35-26(25)29-24(31)16-34-23-15-30(21-12-6-4-9-18(21)23)14-17-8-3-5-11-20(17)28/h3-6,8-9,11-12,15H,2,7,10,13-14,16H2,1H3,(H,29,31)

InChI Key

KENXHJHPWZLOLO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453584

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.09

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.296

Distribution Coefficient, logD

4.093

Water Solubility, LogSw

-6.22

Polar Surface Area

45.683

Acid Dissociation Constant (pKa)

5.20

Base Dissociation Constant (pKb)

-4.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

K413-0459 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with K413-0459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K413-0459?
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What is the minimum amount of K413-0459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K413-0459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K413-0459
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K413-0459 available by request